/* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit originating from * * Simbios, the NIH National Center for Physics-Based Simulation of * * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * * Portions copyright (c) 2008 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * * Permission is hereby granted, free of charge, to any person obtaining a * * copy of this software and associated documentation files (the "Software"), * * to deal in the Software without restriction, including without limitation * * the rights to use, copy, modify, merge, publish, distribute, sublicense, * * and/or sell copies of the Software, and to permit persons to whom the * * Software is furnished to do so, subject to the following conditions: * * * * The above copyright notice and this permission notice shall be included in * * all copies or substantial portions of the Software. * * * * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * * USE OR OTHER DEALINGS IN THE SOFTWARE. * * -------------------------------------------------------------------------- */ /** * This tests the Cuda implementation of HarmonicBondForce. */ #include "AmoebaTinkerParameterFile.h" #include #include using namespace OpenMM; const double TOL = 1e-5; int main( int numberOfArguments, char* argv[] ) { try { std::cout << "Running test..." << std::endl; /* //std::string openmmPluginDirectory = "/cygdrive/c/cygwin/home/friedrim/src/openmm/trunk/OpenMM/bin/release"; std::vector pluginDirectories; pluginDirectories.push_back( "C:\\cygwin\\home\\friedrim\\src\\openmm\\trunk\\OpenMM\\bin\\Release" ); //pluginDirectories.push_back( "C:\\cygwin\\home\\friedrim\\src\\openmm\\trunk\\OpenMM\\bin" ); //pluginDirectories.push_back( "/cygdrive/c/cygwin/home/friedrim/src/openmm/trunk/OpenMM/bin/Release" ); //pluginDirectories.push_back( "/cygdrive/c/cygwin/home/friedrim/src/openmm/trunk/OpenMM/bin" ); for( unsigned int ii = 0; ii < pluginDirectories.size(); ii++ ){ std::string openmmPluginDirectory = pluginDirectories[ii]; std::cout << "Plugin directory: " << openmmPluginDirectory << std::endl; Platform::loadPluginsFromDirectory( openmmPluginDirectory ); } */ Platform::loadPluginsFromDirectory( Platform::getDefaultPluginsDirectory() ); if( numberOfArguments > 1 ){ MapStringString argumentMap; appendInputArgumentsToArgumentMap( numberOfArguments, argv, argumentMap ); argumentMap[INCLUDE_OBC_CAVITY_TERM] = "0"; runTestsUsingAmoebaTinkerParameterFile( argumentMap ); } } catch(const std::exception& e) { std::cout << "exception: " << e.what() << std::endl; std::cout << "FAIL - ERROR. Test failed." << std::endl; return 1; } std::cout << "PASS - Test succeeded." << std::endl; return 0; }